Information card for entry 7131806

Structure parameters

• Formula: C86 H62 N2
• Calculated formula: C86 H62 N2
• SMILES: N1(c2ccc(cc2C2(c3c1ccc(c3)C)c1ccccc1c1c2cc2c(c1)c1c(cccc1)C12c2ccccc2c2c1cc1c(c2)c2c(cccc2)C21c1cc(ccc1N(c1c2cc(cc1)C)c1ccccc1)C)C)c1ccccc1.c1ccccc1C
• Title of publication: Multi-spiro Junctions Enables Efficient Thermally Activated Delayed Fluorescent Emitter
• Authors of publication: Liu, Yang; Xu, Yulin; Peng, Hao; Miao, Jingsheng; Liu, He; Yang, Chuluo
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 10.2159 ± 0.0005 Å
• b: 13.4631 ± 0.0007 Å
• c: 22.6351 ± 0.001 Å
• α: 82.798 ± 0.002°
• β: 83.73 ± 0.002°
• γ: 85.69 ± 0.002°
• Cell volume: 3064.2 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No